GENERAL INFO

Title: Fluacrypyrim_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345434
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 2.8679 -0.4177 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4765 -160.8809 -170.4825 11.2352 1.9978 -1.7212

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134496 Eh
Zero-point correction 0.391894 Eh
Thermal correction to Energy 0.421121 Eh
Thermal correction to Enthalpy 0.422065 Eh
Thermal correction to Gibbs Free Energy 0.328976 Eh
Sum of electronic and zero-point Energies -1560.039451 Eh
Sum of electronic and thermal Energies -1560.010224 Eh
Sum of electronic and thermal Enthalpies -1560.009280 Eh
Sum of electronic and thermal Free Energies -1560.102369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 2.8679 -0.4177 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4765 -160.8809 -170.4825 11.2352 1.9978 -1.7212

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134496 Eh

Energy Value Units
HF -1560.431345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 2.8679 -0.4177 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4765 -160.8809 -170.4825 11.2352 1.9978 -1.7212

JOB |

Energies

Energy Value Units
SCF Done: -1560.43134496 Eh

Energy Value Units
HF -1560.431345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 2.8679 -0.4177 3.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4765 -160.8809 -170.4825 11.2352 1.9978 -1.7212

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1560.54054645 Eh

Energy Value Units
HF -1560.5405465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2772 2.8100 -0.4624 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6789 -160.4508 -170.1650 10.7765 1.8929 -1.6256

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